< Back to small molecule database

US10590075, Example 11

E3L018181
Internal ID: BDB018181
Activity data available Local docking-ready structure
Dock with Q6GQQ9
Structure
/e3_file/ligand_db/generated/BDB018181/BDB018181.sdf
Basic Properties
Compound ID
E3L018181
Internal ID
BDB018181
Molecular formula
C15H14FN5O
Molecular weight
299.309000
Exact mass
299.118238
XLogP
1.7059
TPSA
73.9500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
JUAJCIQKLKEZGN-UHFFFAOYSA-N
SMILES
N#CN1CCC(F)(C(=O)Nc2cn(-c3ccccc3)cn2)C1
Aliases
BDBM436068 (preferred) US10590075, Example 11 (source_name) BDBM436068 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6GQQ9 OTUD7B;ZA20D1
OTU domain-containing protein 7B (EC 3.4.19.12) (Cellular zinc finger anti-NF-kappa-B protein) (Cezanne) (Zinc finger A20 domain-containing protein 1) (Zinc finger protein Cezanne)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM436068 medium
; target=OTU domain-containing protein 7B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM436068 Open - 10.7270/Q2280BNN
PubChem CID129285294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(F)(C(=O)Nc2cn(-c3ccccc3)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018181/BDB018181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018181/BDB018181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018181/BDB018181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018181/BDB018181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018181/BDB018181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
OTU domain-containing protein 7B
Q6GQQ9
E3 ligase component 		BindingDB:BDBM436068 IC50 5500 nM Low DOI: 10.7270/Q2280BNN 1